benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate

C19H16F2O3 — CID 10758776

IUPACbenzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=C/c1ccc(F)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H16F2O3/c1-2-18(22)15(10-14-8-9-16(20)17(21)11-14)19(23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b15-10-
InChIKeyMZRPLZAXASBKJF-GDNBJRDFSA-N
MW330.33 g/mol
LogP4.07
Rot. Bonds6

About benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate

benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate (PubChem CID 10758776) has the molecular formula C19H16F2O3 and a molecular weight of 330.33 g/mol. Its IUPAC name is benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
PubChem CID10758776
Molecular FormulaC19H16F2O3
Molecular Weight330.33 g/mol
Exact Mass330.11
IUPAC Namebenzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=C/c1ccc(F)c(F)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H16F2O3/c1-2-18(22)15(10-14-8-9-16(20)17(21)11-14)19(23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b15-10-
InChIKeyMZRPLZAXASBKJF-GDNBJRDFSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 2-(naphthalen-2-ylmethylidene)propanedioate
CID 164672547
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
CID 15924232
calcium;(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoate;benzoate
CID 6916902
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851

Frequently Asked Questions

What is the IUPAC name of benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate?
The IUPAC name of benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate (CID 10758776) is benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate.
What is the SMILES notation for benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate?
The canonical SMILES for benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate is CCC(=O)/C(=C/c1ccc(F)c(F)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate?
The InChIKey is MZRPLZAXASBKJF-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16F2O3/c1-2-18(22)15(10-14-8-9-16(20)17(21)11-14)19(23)24-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b15-10-.
What are the key properties of benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate?
benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate has a molecular weight of 330.33 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2Z)-2-[(3,4-difluorophenyl)methylidene]-3-oxopentanoate is sourced from PubChem (CID 10758776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).